(1R,5R)-N,N-dimethyl-6-[2-(phenylsulfanyl)ethyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase ID: 398662
• Molecular Formular: C17H27N3O2S2
• Molecular Mass: 369.54518
• Monoisotopic Mass: 369.15446912
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)CCSc1ccccc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CCSc1ccccc1)C
• InChI: InChI=1S/C17H27N3O2S2/c1-18(2)24(21,22)20-13-15-8-9-16(14-20)19(12-15)10-11-23-17-6-4-3-5-7-17/h3-7,15-16H,8-14H2,1-2H3/t15-,16-/m1/s1
• InChIKey: PTRINRALRUYZRW-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-N,N-dimethyl-6-[2-(phenylsulfanyl)ethyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC Traditional name: (1R,5R)-N,N-dimethyl-6-[2-(phenylsulfanyl)ethyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• Synonyms: (1R*,5R*)-N,N-dimethyl-6-[2-(phenylthio)ethyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6873521
• LogD (pH = 7.4): 1.0170493
• Log P: 1.4908587
• Molar Refractivity: 101.351 cm^3
• Polarizability: 40.534428 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.74
• LOG S: -2.37
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4